Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
1715912-74-5 / 4-bromo-5-methyl-1H-indazol-3-amine
Basic Information
CAS
1715912-74-5
Multi CAS
No
Molecular Formula
C8H8BrN3
Molecular Weight
226.070000
Exact Mass
224.990160
SMILES
CC1=C(C2=C(C=C1)NN=C2N)Br
InChI
InChI=1S/C8H8BrN3/c1-4-2-3-5-6(7(4)9)8(10)12-11-5/h2-3H,1H3,(H3,10,11,12)
InChIKey
FKLIXMKJIGOMOT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.12
H-bond acceptors
2
H-bond donors
2
Molar refractivity
52.94
TPSA
54.7
LogP / Solubility
WLOGP
2.22
MLOGP
1.95
XLogP3
2.3
Consensus LogP
2.16
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.01
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.97
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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